REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wh4_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MPRLKVKLVK SPIGYPKDQK AALKALGLRR LQQERVLEDT PAIRGNVEKV DATA SEQUENCE AHLVRVEVVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 P HA 0.120 nan 4.420 nan 0.000 0.267 2 P C -0.354 176.942 177.300 -0.006 0.000 1.209 2 P CA 0.245 63.342 63.100 -0.005 0.000 0.763 2 P CB 0.434 32.132 31.700 -0.005 0.000 0.816 3 R N 2.442 122.938 120.500 -0.006 0.000 2.421 3 R HA 0.007 4.347 4.340 -0.000 0.000 0.208 3 R C 0.584 176.879 176.300 -0.009 0.000 1.103 3 R CA -0.072 56.023 56.100 -0.007 0.000 1.065 3 R CB -0.860 29.436 30.300 -0.007 0.000 0.839 3 R HN 0.528 nan 8.270 nan 0.000 0.480 4 L N 1.824 123.042 121.223 -0.009 0.000 3.443 4 L HA -0.255 4.085 4.340 -0.000 0.000 0.564 4 L C -0.093 176.769 176.870 -0.013 0.000 1.010 4 L CA 0.584 55.417 54.840 -0.010 0.000 1.131 4 L CB -0.634 41.418 42.059 -0.011 0.000 1.030 4 L HN 0.224 nan 8.230 nan 0.000 0.641 5 K N 2.306 122.698 120.400 -0.012 0.000 2.079 5 K HA 0.217 4.537 4.320 -0.000 0.000 0.255 5 K C -0.102 176.487 176.600 -0.018 0.000 1.114 5 K CA -0.262 56.016 56.287 -0.014 0.000 1.056 5 K CB 0.270 32.762 32.500 -0.012 0.000 1.176 5 K HN 0.245 nan 8.250 nan 0.000 0.353 6 V N 4.087 123.988 119.914 -0.022 0.000 2.498 6 V HA 0.135 4.255 4.120 -0.000 0.000 0.279 6 V C 0.195 176.270 176.094 -0.032 0.000 1.048 6 V CA -0.210 62.072 62.300 -0.029 0.000 0.967 6 V CB 1.081 32.885 31.823 -0.032 0.000 0.988 6 V HN 0.539 nan 8.190 nan 0.000 0.473 7 K N 5.889 126.267 120.400 -0.037 0.000 2.656 7 K HA 0.370 4.690 4.320 -0.000 0.000 0.241 7 K C -0.793 175.777 176.600 -0.049 0.000 0.967 7 K CA -0.687 55.578 56.287 -0.037 0.000 0.946 7 K CB 1.230 33.713 32.500 -0.029 0.000 1.164 7 K HN 0.661 nan 8.250 nan 0.000 0.459 8 L N 5.612 126.802 121.223 -0.056 0.000 2.660 8 L HA -0.028 4.312 4.340 -0.000 0.000 0.272 8 L C 0.619 177.452 176.870 -0.062 0.000 1.194 8 L CA 0.341 55.138 54.840 -0.072 0.000 0.945 8 L CB 0.601 42.620 42.059 -0.068 0.000 1.212 8 L HN 0.669 nan 8.230 nan 0.000 0.490 9 V N 1.270 121.141 119.914 -0.071 0.000 3.330 9 V HA 0.360 4.480 4.120 -0.000 0.000 0.309 9 V C 0.074 176.137 176.094 -0.052 0.000 1.481 9 V CA -0.365 61.904 62.300 -0.051 0.000 1.068 9 V CB 0.175 31.974 31.823 -0.040 0.000 0.935 9 V HN 0.752 nan 8.190 nan 0.000 0.453 10 K N 0.920 121.273 120.400 -0.079 0.000 2.581 10 K HA 0.456 4.776 4.320 -0.000 0.000 0.249 10 K C -0.411 176.131 176.600 -0.097 0.000 0.966 10 K CA -0.192 56.053 56.287 -0.071 0.000 0.811 10 K CB 2.149 34.605 32.500 -0.073 0.000 1.223 10 K HN 0.189 nan 8.250 nan 0.000 0.438 11 S N 4.727 120.405 115.700 -0.037 0.000 2.596 11 S HA 0.048 4.518 4.470 -0.000 0.000 0.298 11 S C -1.243 173.351 174.600 -0.010 0.000 1.255 11 S CA -0.882 57.309 58.200 -0.015 0.000 1.083 11 S CB 0.522 63.739 63.200 0.027 0.000 0.837 11 S HN 0.538 nan 8.310 nan 0.000 0.499 12 P HA 0.092 nan 4.420 nan 0.000 0.245 12 P C -0.046 177.390 177.300 0.227 0.000 1.212 12 P CA -0.144 62.951 63.100 -0.010 0.000 0.774 12 P CB -0.147 31.516 31.700 -0.061 0.000 0.999 13 I N 1.362 122.035 120.570 0.171 0.000 2.769 13 I HA 0.126 4.296 4.170 -0.000 0.000 0.285 13 I C 1.799 178.026 176.117 0.183 0.000 1.173 13 I CA 1.336 62.723 61.300 0.145 0.000 1.389 13 I CB -1.191 36.862 38.000 0.088 0.000 1.404 13 I HN 0.272 nan 8.210 nan 0.000 0.544 14 G N 4.290 113.169 108.800 0.131 0.000 2.218 14 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 14 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 14 G C 0.086 174.959 174.900 -0.046 0.000 0.994 14 G CA -0.639 44.475 45.100 0.023 0.000 0.637 14 G HN 0.402 nan 8.290 nan 0.000 0.505 15 Y N 1.401 121.723 120.300 0.036 0.000 2.307 15 Y HA 0.542 5.092 4.550 0.000 0.000 0.324 15 Y C -1.577 174.347 175.900 0.038 0.000 1.238 15 Y CA -2.116 56.015 58.100 0.051 0.000 1.280 15 Y CB 0.415 38.928 38.460 0.089 0.000 1.248 15 Y HN -0.055 nan 8.280 nan 0.000 0.508 16 P HA -0.117 nan 4.420 nan 0.000 0.265 16 P C 0.490 177.849 177.300 0.099 0.000 1.167 16 P CA 0.248 63.410 63.100 0.104 0.000 0.760 16 P CB 0.733 32.492 31.700 0.097 0.000 0.783 17 K N 3.769 124.206 120.400 0.062 0.000 2.030 17 K HA -0.276 4.044 4.320 -0.000 0.000 0.222 17 K C 1.573 178.202 176.600 0.049 0.000 1.056 17 K CA 2.538 58.853 56.287 0.048 0.000 0.957 17 K CB -0.866 31.654 32.500 0.033 0.000 0.727 17 K HN 0.635 nan 8.250 nan 0.000 0.452 18 D N 0.031 120.459 120.400 0.047 0.000 2.126 18 D HA -0.272 4.368 4.640 -0.000 0.000 0.190 18 D C 1.734 178.062 176.300 0.047 0.000 1.001 18 D CA 1.736 55.761 54.000 0.042 0.000 0.841 18 D CB -0.714 40.111 40.800 0.041 0.000 0.949 18 D HN 0.494 nan 8.370 nan 0.000 0.446 19 Q N 0.665 120.509 119.800 0.074 0.000 2.112 19 Q HA -0.158 4.182 4.340 -0.000 0.000 0.206 19 Q C 2.344 178.359 176.000 0.026 0.000 0.987 19 Q CA 1.501 57.345 55.803 0.069 0.000 0.858 19 Q CB -0.193 28.631 28.738 0.143 0.000 0.905 19 Q HN 0.421 nan 8.270 nan 0.000 0.420 20 K N 0.083 120.508 120.400 0.041 0.000 2.209 20 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 20 K C 2.002 178.606 176.600 0.006 0.000 1.048 20 K CA 1.041 57.339 56.287 0.019 0.000 0.940 20 K CB -0.071 32.450 32.500 0.036 0.000 0.729 20 K HN 0.159 nan 8.250 nan 0.000 0.451 21 A N 1.328 124.156 122.820 0.013 0.000 1.930 21 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 21 A C 2.349 179.933 177.584 -0.000 0.000 1.176 21 A CA 1.328 53.370 52.037 0.007 0.000 0.632 21 A CB -0.493 18.514 19.000 0.013 0.000 0.819 21 A HN 0.279 nan 8.150 nan 0.000 0.445 22 A N 0.213 123.033 122.820 -0.000 0.000 1.873 22 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 22 A C 2.148 179.719 177.584 -0.022 0.000 1.193 22 A CA 1.676 53.708 52.037 -0.008 0.000 0.629 22 A CB -0.778 18.217 19.000 -0.008 0.000 0.826 22 A HN 0.474 nan 8.150 nan 0.000 0.447 23 L N -0.772 120.431 121.223 -0.034 0.000 2.079 23 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 23 L C 2.628 179.481 176.870 -0.028 0.000 1.081 23 L CA 2.015 56.829 54.840 -0.044 0.000 0.752 23 L CB -0.372 41.653 42.059 -0.058 0.000 0.896 23 L HN 0.548 nan 8.230 nan 0.000 0.433 24 K N 0.312 120.701 120.400 -0.018 0.000 2.148 24 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 24 K C 2.031 178.624 176.600 -0.011 0.000 1.050 24 K CA 1.203 57.483 56.287 -0.012 0.000 0.942 24 K CB -0.030 32.467 32.500 -0.006 0.000 0.724 24 K HN 0.236 nan 8.250 nan 0.000 0.446 25 A N 0.820 123.633 122.820 -0.010 0.000 1.930 25 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 25 A C 2.003 179.580 177.584 -0.012 0.000 1.176 25 A CA 0.864 52.896 52.037 -0.009 0.000 0.632 25 A CB -0.408 18.588 19.000 -0.006 0.000 0.819 25 A HN 0.309 nan 8.150 nan 0.000 0.445 26 L N -1.361 119.852 121.223 -0.017 0.000 2.291 26 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 26 L C 1.657 178.515 176.870 -0.019 0.000 1.120 26 L CA 0.787 55.615 54.840 -0.020 0.000 0.799 26 L CB -0.375 41.667 42.059 -0.028 0.000 0.925 26 L HN 0.609 nan 8.230 nan 0.000 0.446 27 G N 0.672 109.460 108.800 -0.019 0.000 2.164 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.212 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.212 27 G C -0.090 174.797 174.900 -0.021 0.000 1.031 27 G CA -0.450 44.639 45.100 -0.017 0.000 0.730 27 G HN 0.177 nan 8.290 nan 0.000 0.501 28 L N -0.014 121.193 121.223 -0.027 0.000 2.265 28 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 28 L C 1.553 178.406 176.870 -0.029 0.000 1.033 28 L CA -0.903 53.918 54.840 -0.031 0.000 0.814 28 L CB 1.093 43.126 42.059 -0.044 0.000 1.203 28 L HN 0.189 nan 8.230 nan 0.000 0.423 29 R N 2.192 122.678 120.500 -0.023 0.000 2.009 29 R HA 0.256 4.596 4.340 -0.000 0.000 0.206 29 R C 0.359 176.647 176.300 -0.020 0.000 1.356 29 R CA -0.146 55.942 56.100 -0.019 0.000 1.088 29 R CB 0.215 30.507 30.300 -0.013 0.000 0.959 29 R HN 0.535 nan 8.270 nan 0.000 0.469 30 R N 1.217 121.707 120.500 -0.018 0.000 2.583 30 R HA 0.280 4.620 4.340 -0.000 0.000 0.268 30 R C 0.036 176.323 176.300 -0.022 0.000 1.101 30 R CA -0.517 55.573 56.100 -0.016 0.000 1.180 30 R CB 0.411 30.703 30.300 -0.013 0.000 1.128 30 R HN 0.056 nan 8.270 nan 0.000 0.568 31 L N 2.333 123.544 121.223 -0.020 0.000 2.439 31 L HA -0.055 4.285 4.340 -0.000 0.000 0.269 31 L C 0.640 177.497 176.870 -0.022 0.000 1.179 31 L CA 0.301 55.127 54.840 -0.024 0.000 0.828 31 L CB 0.548 42.596 42.059 -0.019 0.000 1.106 31 L HN 0.764 nan 8.230 nan 0.000 0.467 32 Q N -0.159 119.625 119.800 -0.026 0.000 2.325 32 Q HA -0.287 4.053 4.340 -0.000 0.000 0.153 32 Q C 0.408 176.395 176.000 -0.022 0.000 0.593 32 Q CA 1.232 57.022 55.803 -0.023 0.000 1.337 32 Q CB -1.133 27.595 28.738 -0.016 0.000 1.265 32 Q HN 0.830 nan 8.270 nan 0.000 0.987 33 Q N 2.137 121.923 119.800 -0.023 0.000 2.275 33 Q HA 0.014 4.354 4.340 -0.000 0.000 0.293 33 Q C -0.386 175.600 176.000 -0.024 0.000 1.129 33 Q CA 0.744 56.534 55.803 -0.021 0.000 0.971 33 Q CB 0.383 29.108 28.738 -0.021 0.000 1.098 33 Q HN 0.155 nan 8.270 nan 0.000 0.386 34 E N 3.856 124.044 120.200 -0.020 0.000 2.318 34 E HA 0.393 4.743 4.350 -0.000 0.000 0.265 34 E C -0.503 176.086 176.600 -0.019 0.000 1.069 34 E CA -0.444 55.944 56.400 -0.020 0.000 0.893 34 E CB 1.330 31.020 29.700 -0.016 0.000 1.076 34 E HN 0.442 nan 8.360 nan 0.000 0.414 35 R N 0.882 121.370 120.500 -0.019 0.000 2.515 35 R HA 0.182 4.522 4.340 -0.000 0.000 0.278 35 R C -1.451 174.840 176.300 -0.016 0.000 1.107 35 R CA -0.483 55.606 56.100 -0.017 0.000 0.945 35 R CB 1.478 31.766 30.300 -0.020 0.000 1.219 35 R HN 0.410 nan 8.270 nan 0.000 0.434 36 V N 3.749 123.655 119.914 -0.013 0.000 2.322 36 V HA 0.453 4.573 4.120 -0.000 0.000 0.258 36 V C -0.188 175.899 176.094 -0.010 0.000 1.074 36 V CA -0.541 61.753 62.300 -0.011 0.000 0.909 36 V CB 0.303 32.121 31.823 -0.009 0.000 1.090 36 V HN 0.503 nan 8.190 nan 0.000 0.486 37 L N 2.262 123.478 121.223 -0.011 0.000 2.352 37 L HA 0.659 4.999 4.340 -0.000 0.000 0.269 37 L C 0.807 177.672 176.870 -0.008 0.000 1.034 37 L CA -0.707 54.127 54.840 -0.010 0.000 0.806 37 L CB 1.472 43.524 42.059 -0.012 0.000 1.244 37 L HN 0.556 nan 8.230 nan 0.000 0.447 38 E N 0.676 120.872 120.200 -0.007 0.000 3.271 38 E HA -0.149 4.201 4.350 -0.000 0.000 0.332 38 E C -0.412 176.185 176.600 -0.006 0.000 1.505 38 E CA 0.871 57.268 56.400 -0.006 0.000 1.676 38 E CB 0.274 29.971 29.700 -0.005 0.000 1.053 38 E HN 0.620 nan 8.360 nan 0.000 0.687 39 D N -1.130 119.268 120.400 -0.005 0.000 2.636 39 D HA 0.121 4.761 4.640 -0.000 0.000 0.270 39 D C -0.875 175.423 176.300 -0.003 0.000 1.430 39 D CA 0.303 54.300 54.000 -0.004 0.000 0.796 39 D CB -0.101 40.697 40.800 -0.004 0.000 1.117 39 D HN 0.436 nan 8.370 nan 0.000 0.480 40 T N -2.673 111.880 114.554 -0.003 0.000 2.663 40 T HA 0.101 4.451 4.350 -0.000 0.000 0.325 40 T C -1.472 173.227 174.700 -0.001 0.000 1.059 40 T CA -0.761 61.338 62.100 -0.002 0.000 1.039 40 T CB 0.904 69.770 68.868 -0.002 0.000 0.996 40 T HN -0.219 nan 8.240 nan 0.000 0.539 41 P HA 0.073 nan 4.420 nan 0.000 0.216 41 P C 1.741 179.041 177.300 0.001 0.000 1.153 41 P CA 1.444 64.544 63.100 0.001 0.000 0.844 41 P CB -0.373 31.328 31.700 0.001 0.000 0.787 42 A N -0.337 122.484 122.820 0.000 0.000 1.933 42 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 42 A C 2.086 179.669 177.584 -0.001 0.000 1.175 42 A CA 1.429 53.466 52.037 0.000 0.000 0.628 42 A CB -1.522 17.478 19.000 0.000 0.000 0.814 42 A HN 0.033 nan 8.150 nan 0.000 0.444 43 I N -0.298 120.271 120.570 -0.003 0.000 2.179 43 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 43 I C 2.565 178.679 176.117 -0.006 0.000 1.088 43 I CA 1.418 62.715 61.300 -0.005 0.000 1.357 43 I CB -1.389 36.608 38.000 -0.006 0.000 1.051 43 I HN 0.360 nan 8.210 nan 0.000 0.409 44 R N 0.524 121.021 120.500 -0.004 0.000 2.083 44 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 44 R C 2.418 178.718 176.300 -0.001 0.000 1.137 44 R CA 1.547 57.645 56.100 -0.003 0.000 0.951 44 R CB -0.956 29.344 30.300 -0.001 0.000 0.851 44 R HN 0.473 nan 8.270 nan 0.000 0.434 45 G N 0.951 109.752 108.800 0.001 0.000 2.663 45 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.222 45 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.222 45 G C 1.058 175.961 174.900 0.005 0.000 1.146 45 G CA 1.845 46.948 45.100 0.005 0.000 0.764 45 G HN 0.426 nan 8.290 nan 0.000 0.608 46 N N -0.458 118.241 118.700 -0.001 0.000 2.290 46 N HA 0.021 4.761 4.740 -0.000 0.000 0.179 46 N C 2.215 177.716 175.510 -0.014 0.000 1.016 46 N CA 0.798 53.845 53.050 -0.005 0.000 0.871 46 N CB 0.010 38.491 38.487 -0.009 0.000 0.987 46 N HN 0.206 nan 8.380 nan 0.000 0.431 47 V N 1.670 121.574 119.914 -0.016 0.000 2.392 47 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 47 V C 1.866 177.948 176.094 -0.019 0.000 1.059 47 V CA 1.654 63.939 62.300 -0.025 0.000 1.051 47 V CB -0.642 31.169 31.823 -0.019 0.000 0.658 47 V HN 0.319 nan 8.190 nan 0.000 0.455 48 E N 0.553 120.751 120.200 -0.003 0.000 1.997 48 E HA -0.302 4.048 4.350 -0.000 0.000 0.201 48 E C 2.211 178.827 176.600 0.027 0.000 1.011 48 E CA 1.555 57.963 56.400 0.012 0.000 0.847 48 E CB -0.352 29.358 29.700 0.016 0.000 0.787 48 E HN 0.467 nan 8.360 nan 0.000 0.472 49 K N 0.793 121.212 120.400 0.033 0.000 2.455 49 K HA -0.203 4.117 4.320 -0.000 0.000 0.200 49 K C 1.436 178.080 176.600 0.074 0.000 1.045 49 K CA 1.542 57.866 56.287 0.063 0.000 0.932 49 K CB 0.004 32.531 32.500 0.045 0.000 0.754 49 K HN 0.189 nan 8.250 nan 0.000 0.486 50 V N -5.032 114.860 119.914 -0.036 0.000 3.432 50 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 50 V C 1.630 177.508 176.094 -0.359 0.000 1.464 50 V CA 0.278 62.419 62.300 -0.266 0.000 1.046 50 V CB 0.098 31.770 31.823 -0.250 0.000 0.887 50 V HN 0.150 nan 8.190 nan 0.000 0.441 51 A N 2.290 125.053 122.820 -0.095 0.000 2.016 51 A HA -0.347 3.973 4.320 -0.000 0.000 0.225 51 A C 1.928 179.477 177.584 -0.058 0.000 1.230 51 A CA 3.001 55.012 52.037 -0.043 0.000 0.678 51 A CB -1.199 17.826 19.000 0.041 0.000 0.826 51 A HN 1.081 nan 8.150 nan 0.000 0.484 52 H N -2.385 116.664 119.070 -0.035 0.000 2.563 52 H HA 0.395 4.951 4.556 -0.000 0.000 0.272 52 H C 1.249 176.526 175.328 -0.085 0.000 1.005 52 H CA 1.032 57.062 56.048 -0.032 0.000 1.171 52 H CB -0.250 29.520 29.762 0.014 0.000 1.351 52 H HN 0.447 nan 8.280 nan 0.000 0.602 53 L N -0.335 120.609 121.223 -0.464 0.000 2.749 53 L HA 0.318 4.658 4.340 -0.000 0.000 0.242 53 L C 0.090 176.828 176.870 -0.220 0.000 1.103 53 L CA -0.284 54.331 54.840 -0.375 0.000 0.906 53 L CB 1.224 42.956 42.059 -0.544 0.000 1.228 53 L HN 0.189 nan 8.230 nan 0.000 0.517 54 V N 0.212 120.013 119.914 -0.189 0.000 3.001 54 V HA 0.515 4.635 4.120 -0.000 0.000 0.314 54 V C -0.968 175.082 176.094 -0.073 0.000 1.099 54 V CA -0.567 61.663 62.300 -0.116 0.000 0.989 54 V CB 2.609 34.365 31.823 -0.113 0.000 1.040 54 V HN 0.149 nan 8.190 nan 0.000 0.434 55 R N 2.891 123.359 120.500 -0.052 0.000 2.343 55 R HA 0.723 5.063 4.340 -0.000 0.000 0.320 55 R C -1.334 174.948 176.300 -0.029 0.000 0.956 55 R CA -0.448 55.632 56.100 -0.033 0.000 0.836 55 R CB 1.964 32.248 30.300 -0.026 0.000 1.151 55 R HN 0.558 nan 8.270 nan 0.000 0.450 56 V N 1.828 121.728 119.914 -0.023 0.000 2.881 56 V HA 0.507 4.627 4.120 -0.000 0.000 0.316 56 V C -0.025 176.061 176.094 -0.013 0.000 1.070 56 V CA -0.704 61.584 62.300 -0.019 0.000 0.976 56 V CB 1.930 33.742 31.823 -0.018 0.000 1.038 56 V HN 0.774 nan 8.190 nan 0.000 0.446 57 E N 0.926 121.118 120.200 -0.012 0.000 2.412 57 E HA 0.621 4.971 4.350 -0.000 0.000 0.279 57 E C -1.884 174.712 176.600 -0.008 0.000 0.984 57 E CA -0.626 55.769 56.400 -0.009 0.000 0.788 57 E CB 2.679 32.374 29.700 -0.009 0.000 1.277 57 E HN 0.513 nan 8.360 nan 0.000 0.455 58 V N 0.092 120.002 119.914 -0.006 0.000 2.612 58 V HA 0.785 4.905 4.120 -0.000 0.000 0.301 58 V C -0.147 175.944 176.094 -0.005 0.000 1.046 58 V CA -0.562 61.734 62.300 -0.006 0.000 0.946 58 V CB 1.214 33.034 31.823 -0.004 0.000 1.003 58 V HN 0.464 nan 8.190 nan 0.000 0.459 59 V N 1.376 121.287 119.914 -0.005 0.000 3.159 59 V HA 1.054 5.174 4.120 -0.000 0.000 0.308 59 V C 0.027 176.119 176.094 -0.004 0.000 1.190 59 V CA 0.337 62.634 62.300 -0.005 0.000 1.037 59 V CB 1.619 33.439 31.823 -0.006 0.000 1.060 59 V HN 1.518 nan 8.190 nan 0.000 0.437 60 E N 0.000 120.198 120.200 -0.004 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 nan 56.400 nan 0.000 0.976 60 E CB 0.000 nan 29.700 nan 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440